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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Formation Pathways from 2,4,5-Trichlorophenol (TCP) to Polychlorinated Dibenzo-p-dioxins (PCDDs): An ab Initio Study
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Formation Pathways from 2,4,5-Trichlorophenol (TCP) to Polychlorinated Dibenzo-p-dioxins (PCDDs): An ab Initio Study

机译：从2,4,5-三氯苯酚（TCP）到多氯二苯并对二恶英（PCDDs）的形成途径：从头算研究

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摘要

The formation mechanism of polychlorinated dibenzo-p-dioxins (PCDDs) has been studied for the first time by ab initio calculations. We examined twelve possible formation pathways from 2,4,5-TCP to three PCDD isomers (2,3,7,8-TCDD, 1,2,4,7,8-PeCDD, and 1,2,4,6,7,9-HxCDD). Four pathways by direct intermolecular condensation of two 2,4,5-TCP molecules and eight pathways via radicals were considered. We found that 2,3,7,8-TCDD is the only one of the three PCDD isomers produced when the reactions proceed by direct condensation from 2,4,5-TCP. However, when the reactions proceed through radicals, two path types seem to compete with each other. At low temperatures, one path type prefers to form TCDD, and the other prefers to form PeCDD.
机译：多氯联苯对二恶英（PCDDs）的形成机理是从头算开始的。我们研究了从2,4,5-TCP到三个PCDD异构体（2,3,7,8-TCDD，1,2,4,7,8-PeCDD和1,2,4,6， 7,9-HxCDD）。考虑了两个2,4,5-TCP分子直接分子间缩合的四个途径和通过自由基的八个途径。我们发现，当反应通过2,4,5-TCP的直接缩合进行时，产生的3种PCDD异构体中只有2,3,7,8-TCDD之一。但是，当反应通过自由基进行时，两种路径类型似乎相互竞争。在低温下，一种路径类型倾向于形成TCDD，另一种路径倾向于形成PeCDD。

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